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Yttrium oxalate tetrahydrate |
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ID: API-42648 CAS:867-68-5 Supplier:APIchem SMILES:[Y+3].[Y+3].[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-] ChemMol.com FORMULA: C6O12Y2
MASS: 441.8687
EXACT MASS: 441.7506714
INTERATOMIC DISTANCES
Y 1 Y 2 O 3 O 4 O 5 O 6
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Y 1 0.0000
Y 2 4.3589 0.0000
O 3 1.0000 5.2445 0.0000
O 4 1.0000 4.6797 1.6180 0.0000
O 5 1.0000 3.4641 1.7820 1.7820 0.0000
O 6 3.4641 1.0000 4.3965 3.7046 2.6458 0.0000
O 7 5.1962 1.0000 6.1232 5.3932 4.3589 1.7320
O 8 4.5826 1.0001 5.3564 5.0881 3.6055 1.7321
O 9 2.5876 6.9460 1.7819 2.5876 3.5201 6.0457
O 10 2.5876 6.3804 2.5876 1.7819 3.5201 5.3865
O 11 2.0000 3.0000 2.9964 1.8366 1.7321 2.0000
O 12 3.0000 2.0000 3.6779 3.6779 2.0000 1.7321
O 13 6.9282 2.6457 7.8523 7.1027 6.0828 3.4641
O 14 6.0000 2.6458 6.6373 6.6373 5.0000 3.4641
C 15 5.5678 1.7321 6.3140 6.0881 4.5826 2.6458
C 16 6.0828 1.7320 6.9764 6.3452 5.1962 2.6457
C 17 2.6457 1.7321 3.5129 3.0883 1.7320 1.0001
C 18 1.7320 2.6458 2.6767 2.0886 1.0000 1.7321
C 19 1.6180 5.6742 1.6180 0.9999 2.5876 4.7031
C 20 1.6180 5.9716 0.9999 1.6180 2.5876 5.0580
O 7 O 8 O 9 O 10 O 11 O 12
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O 7 0.0000
O 8 1.7321 0.0000
O 9 7.7768 7.1211 0.0000
O 10 7.0124 6.8514 2.1756 0.0000
O 11 3.6055 3.6056 4.3772 3.4092 0.0000
O 12 3.0000 1.7320 5.4573 5.4573 2.6458 0.0000
O 13 1.7320 3.0000 9.5082 8.6794 5.2915 4.5826
O 14 3.0000 1.7320 8.4184 8.4184 5.2915 3.0000
C 15 2.0000 1.0000 8.0874 7.8509 4.5826 2.6457
C 16 1.0000 2.0000 8.6703 7.9918 4.5826 3.6056
C 17 2.6458 2.0000 5.2267 4.8529 1.7321 1.0000
C 18 3.4641 3.0000 4.3154 3.8542 1.0001 1.7320
C 19 6.3929 6.0499 1.7820 1.0000 2.8220 4.5663
C 20 6.7871 6.1914 1.0000 1.7820 3.3805 4.5663
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 3.4641 0.0000
C 15 2.6458 1.0000 0.0000
C 16 1.0000 2.6458 1.7321 0.0000
C 17 4.3589 3.6055 3.0000 3.4641 0.0000
C 18 5.1962 4.5826 4.0000 4.3589 1.0000 0.0000
C 19 8.1006 7.5554 7.0483 7.3448 4.0553 3.0608
C 20 8.5175 7.5554 7.1701 7.6904 4.2636 3.3317
C 19 C 20
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C 19 0.0000
C 20 1.0000 0.0000
ATOMIC CHARGES
Y 1 0.0000000000
Y 2 0.0000000000
O 3 -0.5000000000
O 4 -0.5000000000
O 5 -0.5000000000
O 6 -0.5000000000
O 7 -0.5000000000
O 8 -0.5000000000
O 9 -0.5000000000
O 10 -0.5000000000
O 11 -0.5000000000
O 12 -0.5000000000
O 13 -0.5000000000
O 14 -0.5000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
C 19 0.0000000000
C 20 0.0000000000
BOND ANGLES
TORSION ANGLES
8 15 16 7 0.026
8 15 16 13 179.974
14 15 16 7 179.974
14 15 16 13 0.026
6 17 18 5 179.974
6 17 18 11 0.026
12 17 18 5 0.026
12 17 18 11 179.974
4 19 20 3 0.026
4 19 20 9 179.974
10 19 20 3 179.974
10 19 20 9 0.026
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